N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C24H16F6N6O5 — CID 86604284

About N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86604284) has the molecular formula C24H16F6N6O5 and a molecular weight of 582.42 g/mol. Its IUPAC name is N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 86604284
• Molecular Formula: C24H16F6N6O5
• Molecular Weight: 582.42 g/mol
• Exact Mass: 582.11
• IUPAC Name: N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cccc(C(F)(F)F)c4)nnc3c2)ccn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H15F3N6O3.C2HF3O2/c1-26-20(33)18-11-15(7-8-27-18)34-14-5-6-16-17(10-14)30-31-21(28-16)29-19(32)12-3-2-4-13(9-12)22(23,24)25;3-2(4,5)1(6)7/h2-11H,1H3,(H,26,33)(H,28,29,31,32);(H,6,7)
• InChIKey: VLKPYOBKDWJFFO-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 156.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.42
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 86604284) is N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cccc(C(F)(F)F)c4)nnc3c2)ccn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is VLKPYOBKDWJFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O3.C2HF3O2/c1-26-20(33)18-11-15(7-8-27-18)34-14-5-6-16-17(10-14)30-31-21(28-16)29-19(32)12-3-2-4-13(9-12)22(23,24)25;3-2(4,5)1(6)7/h2-11H,1H3,(H,26,33)(H,28,29,31,32);(H,6,7).

What are the key properties of N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 582.42 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86604284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).